(6S)-6-ethyl-6H-furo[3,4-g][1]benzofuran-8-one
| Internal ID | 85c6f334-b474-4ed0-9873-b2ce20ea9a8a |
| Taxonomy | Organoheterocyclic compounds > Benzofurans > Benzofuranones |
| IUPAC Name | (6S)-6-ethyl-6H-furo[3,4-g][1]benzofuran-8-one |
| SMILES (Canonical) | CCC1C2=C(C3=C(C=C2)C=CO3)C(=O)O1 |
| SMILES (Isomeric) | CC[C@H]1C2=C(C3=C(C=C2)C=CO3)C(=O)O1 |
| InChI | InChI=1S/C12H10O3/c1-2-9-8-4-3-7-5-6-14-11(7)10(8)12(13)15-9/h3-6,9H,2H2,1H3/t9-/m0/s1 |
| InChI Key | NPJOJMUVGGLVJT-VIFPVBQESA-N |
| Popularity | 1 reference in papers |
| Molecular Formula | C12H10O3 |
| Molecular Weight | 202.21 g/mol |
| Exact Mass | 202.062994177 g/mol |
| Topological Polar Surface Area (TPSA) | 39.40 Ų |
| XlogP | 2.70 |
| Atomic LogP (AlogP) | 3.05 |
| H-Bond Acceptor | 3 |
| H-Bond Donor | 0 |
| Rotatable Bonds | 1 |
| There are no found synonyms. |
![2D Structure of (6S)-6-ethyl-6H-furo[3,4-g][1]benzofuran-8-one](https://plantaedb.com/storage/docs/compounds/2023/11/6s-6-ethyl-6h-furo34-g1benzofuran-8-one.jpg "2D Structure of (6S)-6-ethyl-6H-furo[3,4-g][1]benzofuran-8-one")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 1.0000 | 100.00% |
| Caco-2 | + | 0.7773 | 77.73% |
| Blood Brain Barrier | + | 0.6000 | 60.00% |
| Human oral bioavailability | - | 0.5000 | 50.00% |
| Subcellular localzation | Mitochondria | 0.6134 | 61.34% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.9204 | 92.04% |
| OATP1B3 inhibitior | + | 0.9738 | 97.38% |
| MATE1 inhibitior | - | 0.9200 | 92.00% |
| OCT2 inhibitior | - | 0.9500 | 95.00% |
| BSEP inhibitior | - | 0.7825 | 78.25% |
| P-glycoprotein inhibitior | - | 0.9129 | 91.29% |
| P-glycoprotein substrate | - | 0.8737 | 87.37% |
| CYP3A4 substrate | - | 0.5800 | 58.00% |
| CYP2C9 substrate | - | 0.5582 | 55.82% |
| CYP2D6 substrate | - | 0.8615 | 86.15% |
| CYP3A4 inhibition | - | 0.9479 | 94.79% |
| CYP2C9 inhibition | - | 0.6316 | 63.16% |
| CYP2C19 inhibition | + | 0.6539 | 65.39% |
| CYP2D6 inhibition | - | 0.9451 | 94.51% |
| CYP1A2 inhibition | + | 0.6340 | 63.40% |
| CYP2C8 inhibition | - | 0.6219 | 62.19% |
| CYP inhibitory promiscuity | - | 0.7200 | 72.00% |
| UGT catelyzed | - | 0.0000 | 0.00% |
| Carcinogenicity (binary) | - | 0.8619 | 86.19% |
| Carcinogenicity (trinary) | Non-required | 0.5324 | 53.24% |
| Eye corrosion | - | 0.8912 | 89.12% |
| Eye irritation | + | 0.5885 | 58.85% |
| Skin irritation | - | 0.6385 | 63.85% |
| Skin corrosion | - | 0.9509 | 95.09% |
| Ames mutagenesis | + | 0.5563 | 55.63% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.4898 | 48.98% |
| Micronuclear | - | 0.5241 | 52.41% |
| Hepatotoxicity | + | 0.6906 | 69.06% |
| skin sensitisation | + | 0.5345 | 53.45% |
| Respiratory toxicity | + | 0.5444 | 54.44% |
| Reproductive toxicity | - | 0.5333 | 53.33% |
| Mitochondrial toxicity | + | 0.6125 | 61.25% |
| Nephrotoxicity | + | 0.5757 | 57.57% |
| Acute Oral Toxicity (c) | III | 0.7080 | 70.80% |
| Estrogen receptor binding | + | 0.7285 | 72.85% |
| Androgen receptor binding | + | 0.6905 | 69.05% |
| Thyroid receptor binding | - | 0.6110 | 61.10% |
| Glucocorticoid receptor binding | - | 0.8544 | 85.44% |
| Aromatase binding | - | 0.5659 | 56.59% |
| PPAR gamma | + | 0.5479 | 54.79% |
| Honey bee toxicity | - | 0.9334 | 93.34% |
| Biodegradation | - | 0.6500 | 65.00% |
| Crustacea aquatic toxicity | + | 0.5100 | 51.00% |
| Fish aquatic toxicity | + | 0.8566 | 85.66% |
Proven Targets:
| CHEMBL ID | UniProt ID | Name | Min activity | Assay type | Source |
|---|---|---|---|---|---|
| No proven targets yet! | |||||
Predicted Targets (via Super-PRED):
| CHEMBL ID | UniProt ID | Name | Probability | Model accuracy |
|---|---|---|---|---|
| CHEMBL2581 | P07339 | Cathepsin D | 93.59% | 98.95% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 89.81% | 99.23% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 89.23% | 95.56% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 87.71% | 86.33% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 84.67% | 94.73% |
| CHEMBL4306 | P22460 | Voltage-gated potassium channel subunit Kv1.5 | 81.47% | 94.03% |
| CHEMBL3830 | Q2M2I8 | Adaptor-associated kinase | 80.00% | 83.10% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| There are no matching plants. |
| PubChem | 58918079 |
| LOTUS | LTS0101913 |
| wikiData | Q105031861 |